PLUMED release 1.2.0 available

From: Massimiliano Bonomi (massimiliano.bonomi_at_gmail.com)
Date: Tue May 18 2010 - 06:47:05 CDT

The PLUMED Developers are proud to announce that the NEW version
of PLUMED, version number 1.2.0, is available from http://merlino.mi.infn.it/plumed

PLUMED is a plugin for free-energy calculations in molecular systems
that can be interfaced with some of the most popular molecular dynamics codes
using a simple patching procedure.

PLUMED allows one to perform several type of calculations, including:

- Metadynamics with a wide variety of order parameters
- Combined parallel tempering and metadynamics
- Bias-exchange metadynamics
- Umbrella sampling
- Steered MD

In this NEW release:

* Compatibility with the parallel implementation of SANDER
* Adiabatic Biased Molecular Dynamics
* Redesigned Multiple Walkers
* Inversion condition for the treatment of CV boundaries
* External fixed potential acting on CVs
* Read and write metadynamics bias from/to file
* Steerplan for complex steered MD simulations
* Add a constant force on CVs
* New standalone utility to run PLUMED as an external tool
* New format for COLVAR file with tags
* New CVs: potential energy, similarity to alpha helix and beta sheet structure,
  distance from and projection onto a generic axis, difference between distances
* Added support for LAMMPS, Quantum-ESPRESSO, NAMD 2.7b2 and GROMACS 4.0.7

We are also pleased to announce that a Cecam tutorial about PLUMED will take
place in Lausanne (Switzerland) from September 28 to October 1, 2010.
The deadline for applications is May 31, 2010.
For further information and to see a preliminary program, visit
sites.google.com/site/plumedtutorial2010

The PLUMED Developers Team

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:22:59 CST